61054
  DSViewer          3D                             0

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6093    0.3255   -0.2303 O   0  0  0  0  0  0  0  0  0  1
   -2.6178   -0.1142   -0.7011 O   0  0  0  0  0  0  0  0  0  2
   -4.6878   -0.1748    0.3341 O   0  0  0  0  0  0  0  0  0  3
   -0.4947    0.0986    0.3490 C   0  0  0  0  0  0  0  0  0  4
   -1.9689    0.0177    0.5577 C   0  0  0  0  0  0  0  0  0  5
    0.1165    1.3390    0.1659 C   0  0  0  0  0  0  0  0  0  6
    0.2735   -1.0657    0.3379 C   0  0  0  0  0  0  0  0  0  7
    2.2637    0.2509   -0.0399 C   0  0  0  0  0  0  0  0  0  8
    1.4957    1.4152   -0.0285 C   0  0  0  0  0  0  0  0  0  9
    1.6527   -0.9895    0.1435 C   0  0  0  0  0  0  0  0  0 10
    4.3342   -0.9034   -0.2305 C   0  0  0  0  0  0  0  0  0 11
   -3.9762   -0.1993   -0.6578 C   0  0  0  0  0  0  0  0  0 12
   -2.2143   -0.8422    1.1940 H   0  0  0  0  0  0  0  0  0 13
   -2.3288    0.9198    1.0686 H   0  0  0  0  0  0  0  0  0 14
   -0.4712    2.2532    0.1706 H   0  0  0  0  0  0  0  0  0 15
   -0.1921   -2.0378    0.4776 H   0  0  0  0  0  0  0  0  0 16
    1.9660    2.3843   -0.1713 H   0  0  0  0  0  0  0  0  0 17
    2.1887   -1.9324    0.1456 H   0  0  0  0  0  0  0  0  0 18
    4.0254   -1.5527   -1.0568 H   0  0  0  0  0  0  0  0  0 19
    4.2712   -1.4079    0.7397 H   0  0  0  0  0  0  0  0  0 20
    5.3884   -0.6569   -0.3946 H   0  0  0  0  0  0  0  0  0 21
   -4.3529   -0.2972   -1.6876 H   0  0  0  0  0  0  0  0  0 22
  1  8  1  0  0  0
  1 11  1  0  0  0
  2  5  1  0  0  0
  2 12  1  0  0  0
  3 12  2  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  4  7  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  9  1  0  0  0
  6 15  1  0  0  0
  7 10  2  0  0  0
  7 16  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 17  1  0  0  0
 10 18  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61054

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.28
12 0.66
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.43
22 0.06
3 -0.57
4 -0.14
5 0.42
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000EE7E00000001

> <PUBCHEM_MMFF94_ENERGY>
35.6178

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341897398238476330
11062470 55 18410573993757222989
11401426 45 18412256246843119440
11471102 20 18408602578014496436
12032990 46 18409453587213921746
12251169 10 10663813087857281013
13690532 89 18411138017800809826
14911166 2 18334862723028646902
14993402 34 18343304773153756262
16945 1 18336557066141500480
18186145 218 18261664952596695109
200 152 18201436965085284427
20201158 50 18333452032008458419
20645477 70 18410295804694718670
21119208 17 18201717358078415687
21293036 1 18333450945513412838
221490 88 18120659286341415443
22485316 2 13973965393885579317
22713019 99 18342745100461127678
23402539 116 17988920046249038444
23402655 69 18336256865297432901
23557571 272 14548474508659930944
2748010 2 18048609401938114664

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
7.66
1.22
0.73
3.9
0.23
0.01
-1.71
1.23
-0.73
-0.04
0.27
-0.03
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.079

> <PUBCHEM_SHAPE_VOLUME>
132.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$